About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
|
Symposium
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AI/Data Informatics: Computational Model Development, Validation, and Uncertainty Quantification
|
Presentation Title |
Band Gap Predictions of Novel Double Perovskite Oxides |
Author(s) |
Anjana Anu Talapatra, Blas Uberuaga, Christopher R Stanek, Ghanshyam Pilania |
On-Site Speaker (Planned) |
Anjana Anu Talapatra |
Abstract Scope |
The compositional and structural variety inherent to oxide perovskites and their fascinating properties spawn wide-ranging applications from electromechanical devices to opto-electronic materials for radiation detection. The band gap in these materials can be optimally controlled by varying the composition. Here, we use a novel hierarchical screening process, wherein we build four machine learning (ML) models, designed to be applied sequentially to a very large chemical space, to yield novel double oxide perovskite chemistries that are predicted to be experimentally formable, thermodynamically stable and are insulator materials with a wide band gap. We identify a tractable set of promising candidates with high confidence and computationally verify their stability and band gaps. Our multi-step hierarchical screening approach, which may be generalized to investigate other classes of materials in addition to the oxide perovskites examined here, provides further impetus to the application of physics-based ML models to the discovery of novel functional materials. |
Proceedings Inclusion? |
Planned: |
Keywords |
Machine Learning, Modeling and Simulation, Computational Materials Science & Engineering |